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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H	¹A_g
1	2	no	C2	¹A

	hartrees
Energy at 0K	-5223.946811
Energy at 298.15K	-5223.957079
HF Energy	-5223.022354
Nuclear repulsion energy	422.780805

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3155	2995	0.00
2	A_g	1498	1422	0.00
3	A_g	1310	1244	0.00
4	A_g	1102	1047	0.00
5	A_g	720	684	0.00
6	A_g	199	188	0.00
7	A_u	3225	3062	0.00
8	A_u	1134	1077	3.75
9	A_u	761	723	3.65
10	A_u	115	110	4.01
11	B_g	3201	3039	0.00
12	B_g	1310	1244	0.00
13	B_g	964	916	0.00
14	B_u	3164	3004	5.73
15	B_u	1499	1423	7.75
16	B_u	1230	1168	48.34
17	B_u	653	620	47.47
18	B_u	183	174	5.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.489	0.568	0.000
C2	-0.489	-0.568	0.000
Br3	-0.489	2.232	0.000
Br4	0.489	-2.232	0.000
H5	1.109	0.561	0.885
H6	1.109	0.561	-0.885
H7	-1.109	-0.561	0.885
H8	-1.109	-0.561	-0.885

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.4990	1.9296	2.8007	1.0806	1.0806	2.1472	2.1472
C2	1.4990		2.8007	1.9296	2.1472	2.1472	1.0806	1.0806
Br3	1.9296	2.8007		4.5704	2.4756	2.4756	2.9951	2.9951
Br4	2.8007	1.9296	4.5704		2.9951	2.9951	2.4756	2.4756
H5	1.0806	2.1472	2.4756	2.9951		1.7693	2.4858	3.0512
H6	1.0806	2.1472	2.4756	2.9951	1.7693		3.0512	2.4858
H7	2.1472	1.0806	2.9951	2.4756	2.4858	3.0512		1.7693
H8	2.1472	1.0806	2.9951	2.4756	3.0512	2.4858	1.7693

All results from a given calculation for CH₂BrCH₂Br (Ethane, 1,2-dibromo-)

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	108.897	C1	C2	H7	111.662
C1	C2	H8	111.662	C2	C1	Br3	108.897
C2	C1	H5	111.662	C2	C1	H6	111.662
Br3	C1	H5	107.257	Br3	C1	H6	107.257
Br4	C2	H7	107.257	Br4	C2	H8	107.257
H5	C1	H6	109.904	H7	C2	H8	109.904

	hartrees
Energy at 0K	-5223.944065
Energy at 298.15K
HF Energy	-5223.017946
Nuclear repulsion energy	459.836076

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3187	3026	0.03	85.76	0.74	0.85
2	A	3141	2982	13.64	218.32	0.01	0.03
3	A	1485	1410	0.34	3.50	0.69	0.82
4	A	1330	1263	17.35	1.66	0.43	0.60
5	A	1218	1156	1.73	7.36	0.73	0.84
6	A	1068	1014	0.42	1.74	0.72	0.84
7	A	933	886	5.89	4.51	0.38	0.55
8	A	603	572	5.12	16.79	0.06	0.11
9	A	238	226	0.92	1.27	0.51	0.67
10	A	88	84	0.16	0.93	0.70	0.83
11	B	3200	3038	0.54	25.60	0.75	0.86
12	B	3135	2977	2.10	40.78	0.75	0.86
13	B	1481	1406	12.00	9.91	0.75	0.86
14	B	1302	1236	49.78	2.36	0.75	0.86
15	B	1147	1089	2.36	3.13	0.75	0.86
16	B	864	821	15.04	1.28	0.75	0.86
17	B	635	603	8.55	7.37	0.75	0.86
18	B	365	346	4.23	1.72	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.307	0.684	1.181
C2	-0.307	-0.684	1.181
Br3	-0.307	1.753	-0.294
Br4	0.307	-1.753	-0.294
H5	0.023	1.214	2.083
H6	1.385	0.634	1.110
H7	-0.023	-1.214	2.083
H8	-1.385	-0.634	1.110

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5004	1.9223	2.8487	1.0833	1.0814	2.1274	2.1465
C2	1.5004		2.8487	1.9223	2.1274	2.1465	1.0833	1.0814
Br3	1.9223	2.8487		3.5589	2.4589	2.4672	3.8118	2.9711
Br4	2.8487	1.9223	3.5589		3.8118	2.9711	2.4589	2.4672
H5	1.0833	2.1274	2.4589	3.8118		1.7712	2.4288	2.5190
H6	1.0814	2.1465	2.4672	2.9711	1.7712		2.5190	3.0466
H7	2.1274	1.0833	3.8118	2.4589	2.4288	2.5190		1.7712
H8	2.1465	1.0814	2.9711	2.4672	2.5190	3.0466	1.7712

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	112.085	C1	C2	H7	109.803
C1	C2	H8	111.453	C2	C1	Br3	112.085
C2	C1	H5	109.803	C2	C1	H6	111.453
Br3	C1	H5	106.422	Br3	C1	H6	107.100
Br4	C2	H7	106.422	Br4	C2	H8	107.100
H5	C1	H6	109.818	H7	C2	H8	109.818

All results from a given calculation for CH2BrCH2Br (Ethane, 1,2-dibromo-)

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for CH₂BrCH₂Br (Ethane, 1,2-dibromo-)